Planar defects in lithium-rich layered oxides were examined by aberration-corrected scanning transmission electron microscopy (STEM) to understand their formation. Planar defects were found to form during the transition of the transition metal layer from a disordered R 3m state to a lithiumordered C2/m state. This disorder-to-order transition resulted in three orientation variants, namely [100]...

We propose a continuum representation of the dynamical mean field theory, in which we were able to derive an exact overlap between the dynamical mean field theory and band structure methods, such as the density functional theory; double counting. The implementation of this exact double counting shows improved agreement between the theory and experiment in several correlated solids, such as the ...

Orbital degrees of freedom shape many of the properties of a wide class of Mott insulating, transition metal oxides with partially filled 3d shells. Here we study orbital ordering transitions in systems where a single electron occupies the e(g) orbital doublet and the spatially highly anisotropic orbital interactions can be captured by an orbital-only model, often called the 120° model. Our ana...

Using determinantal quantum Monte Carlo, we compute the properties of a lattice model with spin [Formula: see text] itinerant electrons tuned through a quantum phase transition to an Ising nematic phase. The nematic fluctuations induce superconductivity with a broad dome in the superconducting [Formula: see text] enclosing the nematic quantum critical point. For temperatures above [Formula: see...

A variety of metal nitrates were filled into the pores of an ordered mesoporous CMK-3 carbon matrix by solution-based impregnation. Thermal conversion of the metal nitrates into the respective metal oxides, and subsequent removal of the carbon matrix by thermal combustion, provides a versatile means to prepare mesoporous metal oxides (so-called nanocasting). This study aims to monitor the therm...

One emergent property of ferroelectric nanoparticles is the sized-induced structural distortion to a high-symmetry paraelectric phase at small particle sizes. Finite length scale effects can thus be advantageously employed to elucidate ferroelectric transition mechanisms. In this work, we combine infrared spectroscopy with group theory and lattice dynamics calculations to reveal the displacive ...

The interaction between itinerant and Mott localized electronic states in strongly correlated materials is studied within dynamical mean field theory in combination with the numerical renormalization group method. A novel nonmagnetic zero temperature quantum phase transition is found in the bad-metallic orbital-selective Mott phase of the two-band Hubbard model, for values of the Hund's exchang...

Mixed crystals can be categorized as the crystal in which two or more different types of atoms are present and configured. These atoms interact each other in the influence of Coulomb force of attraction and the presence of short range repulsion force. Due to this interaction they tends to be arranged in equilibrium state and forms new material. A pure crystal can be doped by impurities with pro...

Density functional plus dynamical mean field calculations are used to show that in transition metal oxides, rotational and tilting (GdFeO(3)-type) distortions of the ideal cubic perovskite structure produce a multiplicity of low-energy optical transitions which affect the conductivity down to frequencies of the order of 1 or 2 mV (terahertz regime), mimicking non-Fermi-liquid effects even in sy...

Magnetic fluctuations in transition metal oxides are a subject of intensive research because of the key role they are expected to play in the transition from the Mott insulator to the unconventional metallic phase of these materials, and also as drivers of superconductivity. Despite much effort, a clear link between magnetic fluctuations and the insulator-to-metal transition has not yet been es...